(E)-N-{[3,5-dimethyl-1-(3-methylphenyl)-1H-pyrazol-4-yl]methylidene}hydroxylamine

• ChemBase编号: 37532
• 分子式: C13H15N3O
• 平均质量: 229.2777
• 单一同位素质量: 229.12151212
• SMILES: c1(c(c(nn1c1cccc(c1)C)C)/C=N/O)C
• Canonical SMILES: O/N=C/c1c(C)nn(c1C)c1cccc(c1)C
• InChI: InChI=1S/C13H15N3O/c1-9-5-4-6-12(7-9)16-11(3)13(8-14-17)10(2)15-16/h4-8,17H,1-3H3/b14-8+
• InChIKey: DSJIQKWVQJXTOF-RIYZIHGNSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N-{[3,5-dimethyl-1-(3-methylphenyl)-1H-pyrazol-4-yl]methylidene}hydroxylamine
• IUPAC传统名: (E)-N-{[3,5-dimethyl-1-(3-methylphenyl)pyrazol-4-yl]methylidene}hydroxylamine
• 别名: 3,5-Dimethyl-1-(3-methylphenyl)-1H-pyrazole-4-carbaldehyde oxime

登记号

• MDL号: MFCD12028199
• PubChem SID: 161000839
• PubChem CID: 25220563

理论计算性质

• Acid pKa: 9.893417
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6246355
• LogD (pH = 7.4): 2.6240015
• Log P: 2.6253994
• 摩尔折射率: 69.6078 cm^3
• 极化性: 25.948067 Å^3
• 极化表面积: 50.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false